CID 20401552

Heptadecane, 3-methylene-

Structural Information

Molecular Formula

C₁₈H₃₆

SMILES

CCCCCCCCCCCCCCC(=C)CC

InChI

InChI=1S/C18H36/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h3-17H2,1-2H3

InChIKey

LCFDRPQKZJDBHH-UHFFFAOYSA-N

Compound name

3-methylideneheptadecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 252.28171 Da
Monoisotopic Mass: 9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.28899	172.5
[M+Na]+	275.27093	174.9
[M-H]-	251.27443	170.7
[M+NH4]+	270.31553	189.9
[M+K]+	291.24487	171.4
[M+H-H2O]+	235.27897	166.2
[M+HCOO]-	297.27991	191.6
[M+CH3COO]-	311.29556	203.6
[M+Na-2H]-	273.25638	172.0
[M]+	252.28116	177.1
[M]-	252.28226	177.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe